1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide

C31H36N4O4S2 — CID 171316407

IUPAC1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide
SMILESCC(=NNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C31H36N4O4S2/c1-20-8-13-29(21(2)18-20)41(38,39)35-16-14-24(15-17-35)30(36)34-33-22(3)23-9-11-25(12-10-23)32-31(37)27-19-40-28-7-5-4-6-26(27)28/h8-13,18-19,24H,4-7,14-17H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyVWIXENJOMWQWPT-UHFFFAOYSA-N
MW592.79 g/mol
LogP5.44
Rot. Bonds7

About 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide

1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide (PubChem CID 171316407) has the molecular formula C31H36N4O4S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide
PubChem CID171316407
Molecular FormulaC31H36N4O4S2
Molecular Weight592.79 g/mol
Exact Mass592.22
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide
SMILESCC(=NNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C31H36N4O4S2/c1-20-8-13-29(21(2)18-20)41(38,39)35-16-14-24(15-17-35)30(36)34-33-22(3)23-9-11-25(12-10-23)32-31(37)27-19-40-28-7-5-4-6-26(27)28/h8-13,18-19,24H,4-7,14-17H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyVWIXENJOMWQWPT-UHFFFAOYSA-N
XLogP5.44
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide (CID 171316407) is 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide is CC(=NNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccc(NC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide?
The InChIKey is VWIXENJOMWQWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S2/c1-20-8-13-29(21(2)18-20)41(38,39)35-16-14-24(15-17-35)30(36)34-33-22(3)23-9-11-25(12-10-23)32-31(37)27-19-40-28-7-5-4-6-26(27)28/h8-13,18-19,24H,4-7,14-17H2,1-3H3,(H,32,37)(H,34,36).
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide?
1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide has a molecular weight of 592.79 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 171316407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).